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RISS 인기검색어
- 검색키워드
- 저자 : Dharmendra Sharma (검색결과 4 건)
- 무료
- 기관 내 무료
- 유료
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Studies of the benzopyran class of selective COX-2 inhibitors using 3D-QSAR and molecular docking
Dharmendra K. Yadav,Saloni,Praveen Sharma,Sanjeev Misra,Harpreet Singh,Ricardo L. Mancera,김강,장청연,김미현,Horacio Pe´rez-Sa´nchez,최은화,수렌드라 대한약학회 2018 Archives of Pharmacal Research Vol.41 No.12
The Gaussian-based 3D-QSAR studies for 58 selective COX-2 (cyclooxygenase-2) inhibitors belonging to benzopyran chemical class were performed. Partial least squares analysis produced statistically significant model with (R training 2 = 0.866) and predictability (Q training 2 = 0.66, Q test 2 = 0.846). The 3D-QSAR model includes steric, electrostatic, hydrophobic, and hydrogen bond acceptor field indicators, whereas the potential field contributions indicate that the steric and hydrophobic features of the molecules play an important role in governing their biological activity. A molecular docking simulation and protein–ligand interaction pattern analysis reveal the importance of Tyr-361 and Ser-516 of the COX-2 active site for X-ray crystal structures and this class of molecules. Thus the combined approach of ligand-based and structure-based models provided an improved understanding in the interaction between benzopyran chemical class and COX-2 inhibition, which will guide the future identification of more potent anti-inflammatory drugs.
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Molecular docking, QSAR and ADMET studies of withanolide analogs against breast cancer
Yadav, Dharmendra K,Kumar, Surendra,Saloni,Singh, Harpreet,Kim, Mi-hyun,Sharma, Praveen,Misra, Sanjeev,Khan, Feroz Dove Medical Press 2017 Drug design, development and therapy Vol.11 No.-
<P>Withanolides are a group of pharmacologically active compounds present in most prodigal amounts in roots and leaves of <I>Withania somnifera</I> (Indian ginseng), one of the most important medicinal plants of Indian traditional practice of medicine. Withanolides are steroidal lactones (highly oxygenated C-28 phytochemicals) and have been reported to exhibit immunomodulatory, anticancer and other activities. In the present study, a quantitative structure activity relationship (QSAR) model was developed by a forward stepwise multiple linear regression method to predict the activity of withanolide analogs against human breast cancer. The most effective QSAR model for anticancer activity against the SK-Br-3 cell showed the best correlation with activity (<I>r</I><SUP>2</SUP>=0.93 and rCV<SUP>2</SUP> =0.90). Similarly, cross-validation regression coefficient (rCV<SUP>2</SUP>=0.85) of the best QSAR model against the MCF7/BUS cells showed a high correlation (<I>r</I><SUP>2</SUP>=0.91). In particular, compounds CID_73621, CID_435144, CID_301751 and CID_3372729 have a marked antiproliferative activity against the MCF7/BUS cells, while 2,3-dihydrowithaferin A-3-beta-<I>O</I>-sulfate, withanolide 5, withanolide A, withaferin A, CID_10413139, CID_11294368, CID_53477765, CID_135887, CID_301751 and CID_3372729 have a high activity against the Sk-Br-3 cells compared to standard drugs 5-fluorouracil (5-FU) and camptothecin. Molecular docking was performed to study the binding conformations and different bonding behaviors, in order to reveal the plausible mechanism of action behind higher accumulation of active withanolide analogs with β-tubulin. The results of the present study may help in the designing of lead compound with improved activity.</P>
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( Mahesh M. Pawar ),( Ashok K. Pattanaik ),( Dharmendra K. Sinha ),( Tapas K. Goswami ),( Kusumakar Sharma ) 한국동물자원과학회 2017 한국축산학회지 Vol.59 No.5
Background: Use of prebiotics in companion animal nutrition is often considered advantageous over probiotics because of the ease of handling, ability to withstand processing and storage etc. While most of the studies on prebiotic use in dogs have been done with processed food as basal diet, the response in relation to homemade diet feeding is not very well explored. Methods: The study was conducted to evaluate the effects of dietary mannanoligosaccharide (MOS) supplementation on nutrient digestibility, hindgut fermentation, immune response and antioxidant indices in dogs. Ten Spitz pups were divided into two groups: control (CON) with no supplementation, and experimental (MOS) wherein the basal diet was supplemented with MOS at 15 g/kg diet. All dogs were fed on a home-prepared diet for a period of 150 days. The study protocol included a digestion trial, periodic blood collection and analysis for lipid profile and erythrocytic antioxidants. Immune response of the animals was assessed towards the end of the feeding period. Results: Results revealed no significant (P > 0.05) variations in palatability score, intake and apparent digestibility of nutrients between the groups. Faecal score, faeces voided, faecal pH, concentrations of ammonia, lactate and short-chain fatty acids were comparable (P > 0.05) between the two groups. Cell-mediated immune response, assessed as delayed-type of hypersensitivity response, was significantly higher (P < 0.05) in the MOS group. The percent of lymphocyte sub-populations CD4+ and ratio of CD4+:CD8+ were also significantly (P < 0.05) higher in MOS group. The serum IgG levels were similar (P > 0.05) in both the groups. Supplementation of MOS lowered (P < 0.05) serum total- and LDL- cholesterol levels, when compared with the control group. The erythrocytic antioxidant indices were similar (P > 0.05) between the two groups. Conclusions: The results indicated that supplementation of MOS at the rate of 15 g/kg in the diet of dog augmented the cell-mediated immune response and serum lipid profile without any influences on digestibility of nutrients, hindgut fermentation and antioxidants indices.
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